Boron strongly modified electronic and diffusion properties of graphite. The first ab initio study of B interaction with the point defects in graphite was reported. This included structures, thermodynamics and diffusion. A number of possible diffusion mechanisms of B in graphite were suggested. It was concluded that B diffused in graphite via a kick-out mechanism. This mechanism explained the common activation energy, but large magnitude difference, in the rates of B diffusion parallel and perpendicular to the basal plane.

First-Principles Simulations of Boron Diffusion in Graphite. I.Suarez-Martinez, A.A.El-Barbary, G.Savini, M.I.Heggie: Physical Review Letters, 2007, 98[1], 015501 (3pp)